4-METHYL-2-(METHYLTHIOMETHYL)-2-PENTENAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4-METHYL-2-(METHYLTHIOMETHYL)-2-PENTENAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 40878-73-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587152 |
| IUPAC Name | (E)-4-methyl-2-(methylsulfanylmethyl)pent-2-enal |
| InChI | InChI=1S/C8H14OS/c1-7(2)4-8(5-9)6-10-3/h4-5,7H,6H2,1-3H3/b8-4+ |
| InChI Key | FNHVKVSDWQLOEU-XBXARRHUSA-N |
| Canonical SMILES | CC(C)C=C(CSC)C=O |
| Molecular Formula | C8H14OS |
| Wikipedia | 4-methyl-2-(methylthiomethyl)-2-pentenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 127.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A D Q C k w A K C A A A A A A i I A i h S g A A A A A A g A B A A C A E A A E g A A A A g A Q A A A A A A A A A I A Y I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 158.077 |
| Exact Mass | 158.077 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9684 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6715 |
| P-glycoprotein Substrate | Non-substrate | 0.6446 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6885 |
| Non-inhibitor | 0.8407 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8770 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4035 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8504 |
| CYP450 2D6 Substrate | Non-substrate | 0.8504 |
| CYP450 3A4 Substrate | Non-substrate | 0.5287 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7882 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9353 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8972 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9813 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8346 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9033 |
| Non-inhibitor | 0.9073 | |
| AMES Toxicity | Non AMES toxic | 0.8523 |
| Carcinogens | Carcinogens | 0.6523 |
| Fish Toxicity | High FHMT | 0.7144 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9076 |
| Honey Bee Toxicity | High HBT | 0.8694 |
| Biodegradation | Not ready biodegradable | 0.5472 |
| Acute Oral Toxicity | III | 0.5641 |
| Carcinogenicity (Three-class) | Non-required | 0.5646 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1696 | LogS |
| Caco-2 Permeability | 1.6947 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7399 | LD50, mol/kg |
| Fish Toxicity | 1.0128 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1434 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes |
| Direct Parent | Enals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enal - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
From ClassyFire